The Li intercalation potential of LiMPO4 and LiMSiO4 compounds with M = Fe, Mn, Co and Ni is computed with the GGA + U method. It is found that this approach is considerably more accurate than standard LDA or GGA methods. The calculated potentials for LiFePO4, LiMnPO4 and LiCoPO4 agree to within 0.1 V with experimental results. The LiNiPO4 potential is predicted to be above 5 V. The potentials of the silicate materials are all found to be rather high, but LiFeSiO4 and LiCoSiO4 have negligible volume change upon Li extraction.

The Li intercalation potential of LiMPO 4 and LiMSiO 4 olivines with M = Fe, Mn, Co, Ni

Cococcioni M.;
2004-01-01

Abstract

The Li intercalation potential of LiMPO4 and LiMSiO4 compounds with M = Fe, Mn, Co and Ni is computed with the GGA + U method. It is found that this approach is considerably more accurate than standard LDA or GGA methods. The calculated potentials for LiFePO4, LiMnPO4 and LiCoPO4 agree to within 0.1 V with experimental results. The LiNiPO4 potential is predicted to be above 5 V. The potentials of the silicate materials are all found to be rather high, but LiFeSiO4 and LiCoSiO4 have negligible volume change upon Li extraction.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11571/1279367
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